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Year of first isolation: |
1992 |
| Formula: | C28H44O5 |
| Molecular weight: | 460 |
| Occurence in plants: |
Polyporus umbellatus [Fungi] »  ![Wikipedia: Polyporus umbellatus [Fungi]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC(C)C(C)CC(C(=C)C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2C(=C)[C@@H](CC(C(C)C)C)O)O)C)C » 
C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2C(=C)[C@@H](C[C@H](C(C)C)C)O)O)C)C »
C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2C(=C)[C@@H](C[C@@H](C(C)C)C)O)O)C)C »
| | IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(3R,5S)-3-hydroxy-5,6-dimethylhept-1-en-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 44575601 | InChiKey
[ ChemIDPlus: search ] | RHWDQPXMKCQCKR-IWEPWQGWSA-N | | InChI | InChI=1S/C28H44O5/c1-15(2)16(3)11-22(29)17(4)18-8-10-28(33)20-12-23(30)21-13-24(31)25(32)14-26(21,5)19(20)7-9-27(18,28)6/h12,15-16,18-19,21-22,24-25,29,31-33H,4,7-11,13-14H2,1-3,5-6H3/t16-,18+,19-,21-,22+,24+,25-,26+,27+,28+/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | 460 [M]+, 432, 249, base peak. | | HR-MS | |
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| C5D5N | | 01 | 38.1 | | 02 | 68.2 | | 03 | 68.2 | | 04 | 32.6 | | 05 | 51.6 | | 06 | 203.6 | | 07 | 121.6 | | 08 | 165.9 | | 09 | 34.6 | | 10 | 38.8 | | 11 | 21.2 | | 12 | 28.0 | | 13 | 48.4 | | 14 | 84.1 | | 15 | 32.3 | | 16 | 31.8 | | 17 | 46.8 | | 18 | 16.1 | | 19 | 24.5 | | 20 | 154.1 | | 21 | 111.6 | | 22 | 74.3 | | 23 | 41.4 | | 24 | 35.7 | | 25 | 30.0 | | 26 | 17.6 | | 27 | 17.7 | | 28 | 20.6 |
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| C5D5N | | 01-Ha | | | 01-Hb | | | 02-Ha | 4.14 (br d, 10.9) | | 03-He | 4.23 (br s ) | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | 6.27 (d, 2.2) | | 09-Ha | 3.60 (m ) | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | 3.82 (m ) | | 18-Me | 0.84 (s ) | | 19-Me | 1.05 (s ) | | 21-H | 5.49 (br s ) | | 21-H' | 5.13 (br s ) | | 22-H | 3.04 (d, 2.4) | | 23-Ha | | | 23-Hb | | | 24-H | 1.83 (m ) | | 25-H | 1.46 (septed, 6.5) | | 26-Me | 0.94 (d, 6.6) | | 27-Me | 0.88 (d, 6.6) | | 28-Me | 0.83 (d, 8.3) |
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| M.P. | | | [α]D20 | | | IR (KBr) ν max (cm-1) | 3350 (OH), 1650 (C=O), 803 (C=CH2) | | UV (EtOH) λ max (log ε) | 241 (4.01) |
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| HPTLC | | | TLC | | | GLC | | | HPLC | | | LC | alumina (100 g) developed with CHCl3-MeOH, 10:1) |
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Permanent link to this datasheet: POLYPORUSTERONE D
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